/15H2O/14H2OBF3OH/gas CONF55

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF55_orca
B	0.508425	0.914458	-1.563983
F	1.117413	0.045283	-2.495054
F	1.188363	2.131884	-1.525585
F	-0.818988	1.171958	-2.039357
O	0.471260	0.335030	-0.237920
H	-3.659728	1.970998	-0.411825
H	3.518594	-1.734843	-0.045048
O	-0.386642	-2.741281	-2.470985
H	0.150751	-2.076814	-2.911708
O	0.660069	2.561916	3.192279
H	-0.087279	2.381455	2.596146
H	-0.009673	-2.769634	-1.567221
H	0.470431	2.019684	3.962161
O	-2.922824	2.591555	-0.243140
H	-2.321857	2.474569	-0.985881
O	3.142386	-2.141289	0.768336
H	3.107689	-1.413969	1.397851
O	-0.106294	-0.519154	3.492913
H	0.744239	-0.407048	3.049789
H	-0.705899	0.046589	2.988734
O	-2.473339	-1.109036	-1.819816
H	-1.847473	-1.808307	-2.113559
H	-1.980179	-0.290623	-1.967590
O	3.957294	-0.773766	-1.448744
H	3.141841	-0.674137	-1.949769
H	4.115489	0.120389	-1.084323
O	-1.317079	1.314928	1.513401
H	-1.949083	1.880216	1.006593
H	-0.672099	1.003505	0.834964
O	0.553760	-2.316933	0.052231
H	1.497801	-2.397640	0.331864
H	-0.016033	-2.613345	0.803107
O	-2.957456	-1.058956	0.851002
H	-2.450456	-0.288191	1.151339
H	-2.695809	-1.179367	-0.092129
O	2.266414	0.694218	1.801294
H	1.671525	0.601083	1.026960
H	1.899619	1.447319	2.301475
O	-1.113445	-2.842659	2.097575
H	-1.900185	-2.398703	1.735327
H	-0.772242	-2.215667	2.754911
O	3.987919	1.737143	-0.265699
H	3.249603	2.119531	-0.752125
H	3.584870	1.454487	0.571398
O	-4.805504	0.561782	-0.634885
H	-4.448490	-0.015962	0.060059
H	0.424760	-0.654207	-0.208203
H	-4.529798	0.110382	-1.439003

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.394961
B1	O5	1.447605
B1	F2	1.411816
B1	F4	1.433287
O5	H47	0.990775
H6	O14	0.978046
H7	O16	0.984035
O8	H12	0.979642
O8	H9	0.961532
O10	H13	0.960571
O10	H11	0.972867
O14	H15	0.962555
O16	H17	0.962542
O18	H20	0.966327
O18	H19	0.965574
O21	H22	0.983348
O21	H23	0.966873
O24	H26	0.978438
O24	H25	0.962245
O27	H28	0.987843
O27	H29	0.986540
O30	H31	0.987887
O30	H32	0.988099
O33	H34	0.970222
O33	H35	0.986131
O36	H37	0.980898
O36	H38	0.975644
O39	H41	0.970376
O39	H40	0.973283
O42	H44	0.971120
O42	H43	0.963297
O45	H46	0.971697
O45	H48	0.962487

Total SCF energy

	Value	Units
Total Energy	-1467.79536342	Eh
Nuclear Repulsion	2120.98604764	Eh
Electronic Energy	-3588.78141107	Eh
One Electron Energy	-6281.81082117	Eh
Two Electron Energy	2693.02941011	Eh
Potential Energy	-2926.60897591	Eh
Kinetic Energy	1458.81361248	Eh
Virial Ratio	2.00615689

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.12592	4.61517	-0.51075
y	-9.45749	10.00852	0.55104
z	18.28799	-17.97140	0.31658
μ [Debye]			2.07235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79536342	Eh
Dispersion correction	-0.02482845	Eh
Final Single Point Energy	-1467.64311773	Eh
Nuclear Repulsion	2120.98604764	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF55_orca
B	0.508694	0.914962	-1.564654
F	1.117745	0.045967	-2.495904
F	1.188295	2.132421	-1.526004
F	-0.818868	1.172186	-2.039843
O	0.471760	0.335170	-0.238611
H	-3.658968	1.970220	-0.412127
H	3.519128	-1.734355	-0.044552
O	-0.387658	-2.740895	-2.470865
H	0.150004	-2.077022	-2.912153
O	0.660141	2.561067	3.191604
H	-0.087306	2.381101	2.595435
H	-0.010126	-2.769537	-1.567359
H	0.469088	2.020170	3.962160
O	-2.922054	2.590762	-0.243313
H	-2.321277	2.474569	-0.986358
O	3.141706	-2.141776	0.767810
H	3.107705	-1.415411	1.398501
O	-0.105675	-0.519476	3.492293
H	0.745019	-0.405846	3.049951
H	-0.705504	0.047086	2.989096
O	-2.473423	-1.108506	-1.819313
H	-1.848236	-1.807997	-2.114321
H	-1.980090	-0.290343	-1.967670
O	3.956108	-0.773620	-1.448582
H	3.140827	-0.672887	-1.949647
H	4.114619	0.119912	-1.082649
O	-1.317191	1.313365	1.512663
H	-1.948181	1.880058	1.006008
H	-0.670632	1.004147	0.834733
O	0.553622	-2.316540	0.051981
H	1.497441	-2.397951	0.332240
H	-0.016973	-2.613444	0.802143
O	-2.957389	-1.059612	0.851621
H	-2.450844	-0.288435	1.151703
H	-2.695350	-1.180303	-0.091324
O	2.265177	0.692907	1.802585
H	1.672623	0.600739	1.026382
H	1.900290	1.449192	2.299447
O	-1.112419	-2.842102	2.097796
H	-1.899261	-2.398803	1.734841
H	-0.772827	-2.215263	2.756035
O	3.987149	1.736810	-0.264441
H	3.249555	2.120420	-0.750992
H	3.583255	1.453978	0.572296
O	-4.805554	0.561377	-0.634995
H	-4.448915	-0.014854	0.061228
H	0.424862	-0.654016	-0.208869
H	-4.527433	0.109239	-1.437844

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.394833
B1	O5	1.447727
B1	F2	1.411851
B1	F4	1.433314
O5	H47	0.990744
H6	O14	0.978066
H7	O16	0.984059
O8	H12	0.979629
O8	H9	0.961532
O10	H13	0.960639
O10	H11	0.972873
O14	H15	0.962575
O16	H17	0.962566
O18	H20	0.966434
O18	H19	0.965535
O21	H22	0.983451
O21	H23	0.966839
O24	H26	0.978485
O24	H25	0.962235
O27	H28	0.987921
O27	H29	0.986531
O30	H31	0.987911
O30	H32	0.988167
O33	H34	0.970232
O33	H35	0.986091
O36	H37	0.980870
O36	H38	0.975695
O39	H41	0.970324
O39	H40	0.973330
O42	H44	0.971212
O42	H43	0.963293
O45	H46	0.971576
O45	H48	0.962469

Total SCF energy

	Value	Units
Total Energy	-1467.79540968	Eh
Nuclear Repulsion	2121.13820327	Eh
Electronic Energy	-3588.93361295	Eh
One Electron Energy	-6282.12655510	Eh
Two Electron Energy	2693.19294215	Eh
Potential Energy	-2926.60844591	Eh
Kinetic Energy	1458.81303623	Eh
Virial Ratio	2.00615732

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.12336	4.61889	-0.50447
y	-9.45417	10.01292	0.55875
z	18.29433	-17.97685	0.31748
μ [Debye]			2.07665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79540968	Eh
Dispersion correction	-0.02483148	Eh
Final Single Point Energy	-1467.64311416	Eh
Nuclear Repulsion	2121.13820327	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF55_orca
B	0.509013	0.915385	-1.565200
F	1.118155	0.046717	-2.496720
F	1.188316	2.132947	-1.526280
F	-0.818634	1.172443	-2.040300
O	0.472348	0.335326	-0.239216
H	-3.658260	1.969959	-0.412367
H	3.517955	-1.734754	-0.044839
O	-0.388532	-2.740621	-2.470985
H	0.149340	-2.077044	-2.912454
O	0.659791	2.561818	3.190915
H	-0.087340	2.380907	2.594687
H	-0.011055	-2.769222	-1.567433
H	0.469258	2.020568	3.961382
O	-2.921289	2.590521	-0.243819
H	-2.320522	2.474149	-0.986845
O	3.141490	-2.142575	0.767800
H	3.107550	-1.416383	1.398674
O	-0.105712	-0.519021	3.492870
H	0.745081	-0.406003	3.050518
H	-0.705434	0.046773	2.988679
O	-2.473790	-1.107976	-1.819364
H	-1.848670	-1.807739	-2.114000
H	-1.979922	-0.290058	-1.967270
O	3.955462	-0.773161	-1.447809
H	3.140322	-0.672572	-1.949166
H	4.113866	0.120482	-1.082155
O	-1.316618	1.313342	1.512176
H	-1.948564	1.878861	1.005366
H	-0.671288	1.002637	0.833740
O	0.553359	-2.316455	0.051790
H	1.497376	-2.397934	0.331493
H	-0.016779	-2.612695	0.802615
O	-2.957185	-1.059726	0.852273
H	-2.450009	-0.288825	1.152103
H	-2.695637	-1.180448	-0.090773
O	2.265912	0.693494	1.802189
H	1.672448	0.600157	1.026841
H	1.899490	1.448163	2.300392
O	-1.112152	-2.841911	2.097904
H	-1.898891	-2.398274	1.735135
H	-0.771791	-2.214950	2.755671
O	3.986893	1.737208	-0.263504
H	3.249279	2.120737	-0.750087
H	3.582981	1.453827	0.573031
O	-4.804938	0.561167	-0.635040
H	-4.449551	-0.014753	0.062009
H	0.425181	-0.653875	-0.209421
H	-4.525649	0.108222	-1.437046

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.394785
B1	O5	1.447773
B1	F2	1.411867
B1	F4	1.433334
O5	H47	0.990773
H6	O14	0.978076
H7	O16	0.984086
O8	H12	0.979649
O8	H9	0.961528
O10	H13	0.960663
O10	H11	0.972842
O14	H15	0.962575
O16	H17	0.962553
O18	H20	0.966436
O18	H19	0.965555
O21	H22	0.983491
O21	H23	0.966836
O24	H26	0.978464
O24	H25	0.962253
O27	H28	0.987939
O27	H29	0.986541
O30	H31	0.987948
O30	H32	0.988207
O33	H34	0.970265
O33	H35	0.986061
O36	H37	0.980855
O36	H38	0.975703
O39	H41	0.970352
O39	H40	0.973331
O42	H44	0.971206
O42	H43	0.963292
O45	H46	0.971525
O45	H48	0.962484

Total SCF energy

	Value	Units
Total Energy	-1467.79540634	Eh
Nuclear Repulsion	2121.15411382	Eh
Electronic Energy	-3588.94952015	Eh
One Electron Energy	-6282.14880804	Eh
Two Electron Energy	2693.19928788	Eh
Potential Energy	-2926.60827371	Eh
Kinetic Energy	1458.81286737	Eh
Virial Ratio	2.00615743

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.12768	4.62005	-0.50763
y	-9.46496	10.01661	0.55165
z	18.30060	-17.98170	0.31890
μ [Debye]			2.07075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79540634	Eh
Dispersion correction	-0.02483359	Eh
Final Single Point Energy	-1467.64310145	Eh
Nuclear Repulsion	2121.15411382	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF55_orca
B	0.509343	0.915731	-1.565992
F	1.118486	0.047068	-2.497500
F	1.188539	2.133318	-1.527127
F	-0.818345	1.172618	-2.041123
O	0.472803	0.335682	-0.240003
H	-3.657562	1.969562	-0.413158
H	3.516904	-1.735757	-0.045270
O	-0.389401	-2.740430	-2.471280
H	0.148183	-2.076654	-2.912789
O	0.659644	2.562142	3.189267
H	-0.087956	2.381211	2.593631
H	-0.011958	-2.768800	-1.567678
H	0.469293	2.021472	3.960148
O	-2.920648	2.590059	-0.244245
H	-2.319725	2.473990	-0.987179
O	3.141184	-2.143448	0.767834
H	3.107143	-1.417109	1.398500
O	-0.105497	-0.519163	3.492984
H	0.745258	-0.405565	3.050566
H	-0.705205	0.047228	2.989532
O	-2.474166	-1.107487	-1.819165
H	-1.848863	-1.807085	-2.113771
H	-1.980408	-0.289432	-1.966939
O	3.954794	-0.772566	-1.446819
H	3.139518	-0.672401	-1.948084
H	4.113140	0.121365	-1.081929
O	-1.317160	1.311874	1.511442
H	-1.947305	1.879010	1.004165
H	-0.670165	1.002350	0.833957
O	0.553041	-2.316246	0.051368
H	1.497224	-2.397461	0.330696
H	-0.016486	-2.612137	0.802838
O	-2.956214	-1.060629	0.853322
H	-2.449889	-0.289089	1.153095
H	-2.695502	-1.180057	-0.090066
O	2.265198	0.692462	1.802686
H	1.671835	0.600045	1.027154
H	1.899544	1.447481	2.300953
O	-1.111578	-2.841873	2.097743
H	-1.898908	-2.398227	1.736270
H	-0.770314	-2.214967	2.755192
O	3.986518	1.737053	-0.261819
H	3.249267	2.120813	-0.748761
H	3.582336	1.454111	0.574704
O	-4.804105	0.560662	-0.634292
H	-4.448786	-0.016230	0.061951
H	0.425400	-0.653552	-0.210034
H	-4.525800	0.107895	-1.436821

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.394753
B1	O5	1.447770
B1	F2	1.411856
B1	F4	1.433351
O5	H47	0.990822
H6	O14	0.978054
H7	O16	0.984132
O8	H12	0.979676
O8	H9	0.961522
O10	H13	0.960633
O10	H11	0.972843
O14	H15	0.962565
O16	H17	0.962531
O18	H20	0.966391
O18	H19	0.965620
O21	H22	0.983481
O21	H23	0.966875
O24	H26	0.978433
O24	H25	0.962276
O27	H28	0.987955
O27	H29	0.986607
O30	H31	0.987979
O30	H32	0.988241
O33	H34	0.970311
O33	H35	0.986009
O36	H37	0.980852
O36	H38	0.975718
O39	H41	0.970418
O39	H40	0.973331
O42	H44	0.971180
O42	H43	0.963288
O45	H46	0.971499
O45	H48	0.962551

Total SCF energy

	Value	Units
Total Energy	-1467.79545780	Eh
Nuclear Repulsion	2121.24933647	Eh
Electronic Energy	-3589.04479427	Eh
One Electron Energy	-6282.34281223	Eh
Two Electron Energy	2693.29801796	Eh
Potential Energy	-2926.60898702	Eh
Kinetic Energy	1458.81352922	Eh
Virial Ratio	2.00615701

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.12988	4.62298	-0.50690
y	-9.46197	10.02148	0.55952
z	18.30851	-17.98823	0.32028
μ [Debye]			2.08456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.7954578	Eh
Dispersion correction	-0.02483635	Eh
Final Single Point Energy	-1467.64312133	Eh
Nuclear Repulsion	2121.24933647	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF55_orca
B	0.509691	0.916009	-1.566492
F	1.118761	0.047300	-2.497991
F	1.188905	2.133573	-1.527652
F	-0.818027	1.172861	-2.041590
O	0.473236	0.335920	-0.240518
H	-3.657041	1.969195	-0.413305
H	3.517434	-1.735765	-0.045120
O	-0.390306	-2.739929	-2.471389
H	0.147412	-2.076477	-2.913219
O	0.659627	2.562579	3.188706
H	-0.087527	2.381896	2.592389
H	-0.012368	-2.768512	-1.567998
H	0.468541	2.021843	3.959322
O	-2.920020	2.589666	-0.244734
H	-2.319210	2.473308	-0.987714
O	3.140599	-2.144135	0.767143
H	3.106898	-1.418599	1.398740
O	-0.104962	-0.518624	3.493442
H	0.745616	-0.405593	3.050511
H	-0.704871	0.046945	2.989363
O	-2.474353	-1.106924	-1.818472
H	-1.849403	-1.806520	-2.113804
H	-1.980683	-0.288881	-1.966659
O	3.954028	-0.772154	-1.446638
H	3.138630	-0.671259	-1.947558
H	4.112520	0.121269	-1.080502
O	-1.316458	1.311893	1.511066
H	-1.947968	1.877611	1.003830
H	-0.670513	1.001552	0.832939
O	0.552744	-2.315875	0.050926
H	1.496735	-2.397520	0.330752
H	-0.017141	-2.612194	0.802004
O	-2.955906	-1.060566	0.854248
H	-2.449057	-0.289258	1.153808
H	-2.694943	-1.180530	-0.088955
O	2.264371	0.691840	1.803512
H	1.672050	0.599350	1.027167
H	1.899017	1.448015	2.300241
O	-1.110723	-2.841534	2.097944
H	-1.898063	-2.398252	1.735953
H	-0.770230	-2.214471	2.755650
O	3.986102	1.737233	-0.260710
H	3.248705	2.120972	-0.747430
H	3.582099	1.453596	0.575686
O	-4.803890	0.560149	-0.634303
H	-4.448222	-0.015875	0.062506
H	0.425588	-0.653301	-0.210558
H	-4.524780	0.107016	-1.436387

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.394741
B1	O5	1.447770
B1	F2	1.411847
B1	F4	1.433362
O5	H47	0.990821
H6	O14	0.978060
H7	O16	0.984145
O8	H12	0.979678
O8	H9	0.961521
O10	H13	0.960603
O10	H11	0.972872
O14	H15	0.962565
O16	H17	0.962524
O18	H20	0.966362
O18	H19	0.965633
O21	H22	0.983472
O21	H23	0.966884
O24	H26	0.978458
O24	H25	0.962276
O27	H28	0.987993
O27	H29	0.986617
O30	H31	0.987971
O30	H32	0.988277
O33	H34	0.970334
O33	H35	0.985964
O36	H37	0.980872
O36	H38	0.975717
O39	H41	0.970423
O39	H40	0.973366
O42	H44	0.971199
O42	H43	0.963279
O45	H46	0.971517
O45	H48	0.962585

Total SCF energy

	Value	Units
Total Energy	-1467.79547693	Eh
Nuclear Repulsion	2121.33758713	Eh
Electronic Energy	-3589.13306407	Eh
One Electron Energy	-6282.51679502	Eh
Two Electron Energy	2693.38373095	Eh
Potential Energy	-2926.60884349	Eh
Kinetic Energy	1458.81336656	Eh
Virial Ratio	2.00615713

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.13309	4.62652	-0.50656
y	-9.46779	10.02282	0.55503
z	18.31197	-17.99332	0.31865
μ [Debye]			2.07464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79547693	Eh
Dispersion correction	-0.02483972	Eh
Final Single Point Energy	-1467.64311026	Eh
Nuclear Repulsion	2121.33758713	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF55_orca
B	0.509843	0.916060	-1.566649
F	1.118917	0.047541	-2.498313
F	1.189057	2.133623	-1.527512
F	-0.817863	1.173050	-2.041716
O	0.473273	0.335656	-0.240811
H	-3.656570	1.968660	-0.413251
H	3.517026	-1.735850	-0.044978
O	-0.390874	-2.739378	-2.471565
H	0.147267	-2.076209	-2.913302
O	0.659085	2.563108	3.188103
H	-0.087799	2.381194	2.591838
H	-0.012992	-2.768314	-1.568168
H	0.468708	2.022473	3.958986
O	-2.919627	2.589347	-0.245062
H	-2.319033	2.473067	-0.988256
O	3.140355	-2.144524	0.767186
H	3.106426	-1.418997	1.398767
O	-0.104978	-0.519244	3.493195
H	0.746159	-0.404983	3.051760
H	-0.704413	0.047178	2.989475
O	-2.474666	-1.106338	-1.818418
H	-1.849983	-1.806359	-2.113378
H	-1.980403	-0.288646	-1.966310
O	3.953438	-0.772124	-1.446021
H	3.138754	-0.670925	-1.948012
H	4.111976	0.121266	-1.079732
O	-1.316640	1.311076	1.510494
H	-1.947311	1.877944	1.003440
H	-0.669928	1.001827	0.832621
O	0.552574	-2.315866	0.050582
H	1.496551	-2.398282	0.330243
H	-0.017388	-2.612141	0.801634
O	-2.956087	-1.060462	0.854432
H	-2.449035	-0.289292	1.154043
H	-2.694569	-1.180925	-0.088541
O	2.264992	0.692686	1.802733
H	1.671900	0.599263	1.027107
H	1.897772	1.446929	2.301012
O	-1.110331	-2.841515	2.098169
H	-1.897250	-2.397728	1.735779
H	-0.769981	-2.214816	2.756224
O	3.986060	1.737631	-0.260401
H	3.248487	2.121465	-0.746780
H	3.582267	1.453640	0.576001
O	-4.803587	0.559967	-0.634694
H	-4.448992	-0.015344	0.063303
H	0.425596	-0.653523	-0.211179
H	-4.523550	0.105981	-1.435933

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.394748
B1	O5	1.447775
B1	F2	1.411841
B1	F4	1.433365
O5	H47	0.990771
H6	O14	0.978072
H7	O16	0.984127
O8	H12	0.979673
O8	H9	0.961520
O10	H13	0.960620
O10	H11	0.972862
O14	H15	0.962586
O16	H17	0.962515
O18	H20	0.966380
O18	H19	0.965585
O21	H22	0.983494
O21	H23	0.966844
O24	H26	0.978493
O24	H25	0.962261
O27	H28	0.988023
O27	H29	0.986602
O30	H31	0.987975
O30	H32	0.988289
O33	H34	0.970346
O33	H35	0.985952
O36	H37	0.980858
O36	H38	0.975713
O39	H41	0.970374
O39	H40	0.973404
O42	H44	0.971220
O42	H43	0.963279
O45	H46	0.971556
O45	H48	0.962553

Total SCF energy

	Value	Units
Total Energy	-1467.79551158	Eh
Nuclear Repulsion	2121.39472503	Eh
Electronic Energy	-3589.19023661	Eh
One Electron Energy	-6282.63200052	Eh
Two Electron Energy	2693.44176391	Eh
Potential Energy	-2926.60948121	Eh
Kinetic Energy	1458.81396963	Eh
Virial Ratio	2.00615674

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.13275	4.62787	-0.50488
y	-9.47037	10.02411	0.55374
z	18.31788	-17.99389	0.32399
μ [Debye]			2.07512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79551158	Eh
Dispersion correction	-0.02484103	Eh
Final Single Point Energy	-1467.64312596	Eh
Nuclear Repulsion	2121.39472503	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF55_orca
B	0.509925	0.916017	-1.566738
F	1.119103	0.047666	-2.498484
F	1.188991	2.133669	-1.527489
F	-0.817784	1.172956	-2.041812
O	0.473360	0.335481	-0.240957
H	-3.656378	1.968494	-0.413761
H	3.516138	-1.736022	-0.045188
O	-0.391052	-2.739306	-2.471763
H	0.146906	-2.075949	-2.913448
O	0.659186	2.562762	3.187685
H	-0.088181	2.381399	2.591863
H	-0.013279	-2.768082	-1.568320
H	0.468425	2.022944	3.959069
O	-2.919493	2.589157	-0.245239
H	-2.318686	2.473025	-0.988293
O	3.140417	-2.144755	0.767391
H	3.106292	-1.419000	1.398691
O	-0.104480	-0.518268	3.494003
H	0.746109	-0.405839	3.051072
H	-0.704410	0.046609	2.989107
O	-2.474791	-1.106133	-1.818459
H	-1.850076	-1.806046	-2.113609
H	-1.980539	-0.288401	-1.966047
O	3.953420	-0.771938	-1.445586
H	3.138633	-0.671322	-1.947528
H	4.111796	0.121741	-1.079954
O	-1.316285	1.311329	1.510326
H	-1.947317	1.877710	1.003164
H	-0.670247	1.001184	0.832221
O	0.552411	-2.316135	0.050376
H	1.496582	-2.398359	0.329484
H	-0.017006	-2.611809	0.802066
O	-2.955494	-1.060710	0.854893
H	-2.448978	-0.289006	1.154055
H	-2.695133	-1.180585	-0.088469
O	2.264464	0.692156	1.803058
H	1.671794	0.599265	1.027053
H	1.898109	1.447360	2.300553
O	-1.110164	-2.841452	2.098406
H	-1.897420	-2.397621	1.736808
H	-0.768942	-2.214629	2.755885
O	3.986122	1.737501	-0.259562
H	3.249077	2.121673	-0.746492
H	3.581565	1.453837	0.576579
O	-4.803274	0.559839	-0.634391
H	-4.448943	-0.015997	0.063276
H	0.425727	-0.653703	-0.211457
H	-4.523563	0.106142	-1.435887

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.394757
B1	O5	1.447776
B1	F2	1.411836
B1	F4	1.433361
O5	H47	0.990769
H6	O14	0.978070
H7	O16	0.984131
O8	H12	0.979668
O8	H9	0.961523
O10	H13	0.960639
O10	H11	0.972859
O14	H15	0.962593
O16	H17	0.962509
O18	H20	0.966396
O18	H19	0.965572
O21	H22	0.983494
O21	H23	0.966826
O24	H26	0.978484
O24	H25	0.962262
O27	H28	0.988029
O27	H29	0.986601
O30	H31	0.987988
O30	H32	0.988280
O33	H34	0.970352
O33	H35	0.985946
O36	H37	0.980852
O36	H38	0.975731
O39	H41	0.970370
O39	H40	0.973402
O42	H44	0.971217
O42	H43	0.963288
O45	H46	0.971533
O45	H48	0.962536

Total SCF energy

	Value	Units
Total Energy	-1467.79550251	Eh
Nuclear Repulsion	2121.41639161	Eh
Electronic Energy	-3589.21189411	Eh
One Electron Energy	-6282.67354162	Eh
Two Electron Energy	2693.46164751	Eh
Potential Energy	-2926.60916527	Eh
Kinetic Energy	1458.81366277	Eh
Virial Ratio	2.00615695

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.13627	4.62775	-0.50852
y	-9.46954	10.02448	0.55494
z	18.31438	-17.99536	0.31902
μ [Debye]			2.07796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79550251	Eh
Dispersion correction	-0.02484208	Eh
Final Single Point Energy	-1467.64311213	Eh
Nuclear Repulsion	2121.41639161	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF55_orca
B	0.510135	0.916002	-1.567002
F	1.119271	0.047503	-2.498645
F	1.189226	2.133631	-1.527957
F	-0.817592	1.172857	-2.042118
O	0.473655	0.335671	-0.241127
H	-3.656375	1.968528	-0.414178
H	3.516556	-1.735729	-0.045200
O	-0.391604	-2.739272	-2.471887
H	0.146156	-2.076083	-2.914089
O	0.658744	2.563462	3.187659
H	-0.087763	2.381468	2.590935
H	-0.013224	-2.767895	-1.568682
H	0.468227	2.022444	3.958223
O	-2.919339	2.589044	-0.245715
H	-2.318427	2.472486	-0.988597
O	3.140081	-2.145206	0.766699
H	3.106620	-1.420377	1.399119
O	-0.104411	-0.519302	3.493241
H	0.746647	-0.404657	3.051696
H	-0.703965	0.047457	2.990069
O	-2.474895	-1.105959	-1.818093
H	-1.850247	-1.805567	-2.114061
H	-1.981009	-0.288013	-1.965973
O	3.953307	-0.771495	-1.445771
H	3.137787	-0.670611	-1.946497
H	4.111822	0.121812	-1.079332
O	-1.316200	1.311457	1.510205
H	-1.947594	1.876938	1.002495
H	-0.670250	1.000635	0.832269
O	0.552174	-2.316230	0.050053
H	1.496265	-2.397811	0.329557
H	-0.017188	-2.611864	0.801800
O	-2.955134	-1.060708	0.855563
H	-2.448232	-0.289296	1.154903
H	-2.695144	-1.180067	-0.087930
O	2.264163	0.692197	1.803485
H	1.671857	0.598934	1.027239
H	1.897891	1.447986	2.300199
O	-1.110050	-2.841493	2.098066
H	-1.897803	-2.397820	1.737405
H	-0.768552	-2.214857	2.755634
O	3.985925	1.737654	-0.259014
H	3.248539	2.121479	-0.745686
H	3.581747	1.453540	0.577174
O	-4.803263	0.559575	-0.634308
H	-4.448492	-0.015882	0.063373
H	0.425751	-0.653548	-0.211360
H	-4.523162	0.105832	-1.435700

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.394744
B1	O5	1.447777
B1	F2	1.411841
B1	F4	1.433377
O5	H47	0.990825
H6	O14	0.978081
H7	O16	0.984167
O8	H12	0.979679
O8	H9	0.961534
O10	H13	0.960607
O10	H11	0.972869
O14	H15	0.962577
O16	H17	0.962524
O18	H20	0.966366
O18	H19	0.965611
O21	H22	0.983480
O21	H23	0.966865
O24	H26	0.978469
O24	H25	0.962277
O27	H28	0.988027
O27	H29	0.986640
O30	H31	0.987971
O30	H32	0.988279
O33	H34	0.970376
O33	H35	0.985911
O36	H37	0.980858
O36	H38	0.975755
O39	H41	0.970407
O39	H40	0.973384
O42	H44	0.971232
O42	H43	0.963281
O45	H46	0.971479
O45	H48	0.962584

Total SCF energy

	Value	Units
Total Energy	-1467.79552132	Eh
Nuclear Repulsion	2121.43179460	Eh
Electronic Energy	-3589.22731592	Eh
One Electron Energy	-6282.70228234	Eh
Two Electron Energy	2693.47496642	Eh
Potential Energy	-2926.60910473	Eh
Kinetic Energy	1458.81358341	Eh
Virial Ratio	2.00615702

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.13628	4.63019	-0.50609
y	-9.46829	10.02363	0.55534
z	18.32017	-17.99779	0.32238
μ [Debye]			2.07814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79552132	Eh
Dispersion correction	-0.02484288	Eh
Final Single Point Energy	-1467.64312121	Eh
Nuclear Repulsion	2121.4317946	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF55_orca
B	0.510242	0.916055	-1.567144
F	1.119338	0.047598	-2.498845
F	1.189366	2.133654	-1.528007
F	-0.817494	1.172957	-2.042228
O	0.473790	0.335642	-0.241303
H	-3.656170	1.968252	-0.414130
H	3.516492	-1.736028	-0.045226
O	-0.392087	-2.738893	-2.472112
H	0.146048	-2.075959	-2.914225
O	0.658641	2.563274	3.186872
H	-0.088344	2.381349	2.590705
H	-0.013803	-2.767809	-1.568858
H	0.467885	2.023427	3.958203
O	-2.919102	2.588791	-0.245886
H	-2.318478	2.472400	-0.989027
O	3.139858	-2.145536	0.766601
H	3.106306	-1.420753	1.399058
O	-0.103907	-0.518309	3.494177
H	0.746772	-0.405227	3.051476
H	-0.703914	0.046531	2.989421
O	-2.475159	-1.105575	-1.817961
H	-1.850664	-1.805511	-2.113499
H	-1.980862	-0.287868	-1.965836
O	3.952922	-0.771345	-1.445264
H	3.138074	-0.670025	-1.947002
H	4.111622	0.121934	-1.078854
O	-1.316454	1.310804	1.509895
H	-1.947000	1.877313	1.002244
H	-0.669651	1.000938	0.832313
O	0.552068	-2.316163	0.049844
H	1.496063	-2.398276	0.329488
H	-0.017531	-2.612040	0.801344
O	-2.955350	-1.060582	0.855760
H	-2.448194	-0.289406	1.155277
H	-2.694581	-1.180389	-0.087440
O	2.264371	0.692242	1.803290
H	1.671823	0.598895	1.027231
H	1.897628	1.447411	2.300597
O	-1.109567	-2.841262	2.098427
H	-1.897028	-2.397854	1.736778
H	-0.768734	-2.214248	2.755988
O	3.985901	1.737806	-0.258655
H	3.248479	2.121805	-0.745134
H	3.581826	1.453534	0.577535
O	-4.803100	0.559445	-0.634616
H	-4.448937	-0.015471	0.063820
H	0.425727	-0.653575	-0.211554
H	-4.522502	0.104903	-1.435403

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.394736
B1	O5	1.447778
B1	F2	1.411836
B1	F4	1.433383
O5	H47	0.990831
H6	O14	0.978082
H7	O16	0.984181
O8	H12	0.979695
O8	H9	0.961527
O10	H13	0.960611
O10	H11	0.972881
O14	H15	0.962577
O16	H17	0.962516
O18	H20	0.966349
O18	H19	0.965622
O21	H22	0.983487
O21	H23	0.966872
O24	H26	0.978463
O24	H25	0.962281
O27	H28	0.988044
O27	H29	0.986655
O30	H31	0.987962
O30	H32	0.988301
O33	H34	0.970376
O33	H35	0.985891
O36	H37	0.980864
O36	H38	0.975754
O39	H41	0.970412
O39	H40	0.973394
O42	H44	0.971237
O42	H43	0.963280
O45	H46	0.971480
O45	H48	0.962602

Total SCF energy

	Value	Units
Total Energy	-1467.79553570	Eh
Nuclear Repulsion	2121.46370879	Eh
Electronic Energy	-3589.25924448	Eh
One Electron Energy	-6282.76812642	Eh
Two Electron Energy	2693.50888194	Eh
Potential Energy	-2926.60921537	Eh
Kinetic Energy	1458.81367967	Eh
Virial Ratio	2.00615696

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.13684	4.63125	-0.50558
y	-9.47097	10.02403	0.55305
z	18.32161	-17.99912	0.32249
μ [Debye]			2.07352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.7955357	Eh
Dispersion correction	-0.02484372	Eh
Final Single Point Energy	-1467.64312569	Eh
Nuclear Repulsion	2121.46370879	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF55_orca
B	0.510242	0.916055	-1.567144
F	1.119338	0.047598	-2.498845
F	1.189366	2.133654	-1.528007
F	-0.817494	1.172957	-2.042228
O	0.473790	0.335642	-0.241303
H	-3.656170	1.968252	-0.414130
H	3.516492	-1.736028	-0.045226
O	-0.392087	-2.738893	-2.472112
H	0.146048	-2.075959	-2.914225
O	0.658641	2.563274	3.186872
H	-0.088344	2.381349	2.590705
H	-0.013803	-2.767809	-1.568858
H	0.467885	2.023427	3.958203
O	-2.919102	2.588791	-0.245886
H	-2.318478	2.472400	-0.989027
O	3.139858	-2.145536	0.766601
H	3.106306	-1.420753	1.399058
O	-0.103907	-0.518309	3.494177
H	0.746772	-0.405227	3.051476
H	-0.703914	0.046531	2.989421
O	-2.475159	-1.105575	-1.817961
H	-1.850664	-1.805511	-2.113499
H	-1.980862	-0.287868	-1.965836
O	3.952922	-0.771345	-1.445264
H	3.138074	-0.670025	-1.947002
H	4.111622	0.121934	-1.078854
O	-1.316454	1.310804	1.509895
H	-1.947000	1.877313	1.002244
H	-0.669651	1.000938	0.832313
O	0.552068	-2.316163	0.049844
H	1.496063	-2.398276	0.329488
H	-0.017531	-2.612040	0.801344
O	-2.955350	-1.060582	0.855760
H	-2.448194	-0.289406	1.155277
H	-2.694581	-1.180389	-0.087440
O	2.264371	0.692242	1.803290
H	1.671823	0.598895	1.027231
H	1.897628	1.447411	2.300597
O	-1.109567	-2.841262	2.098427
H	-1.897028	-2.397854	1.736778
H	-0.768734	-2.214248	2.755988
O	3.985901	1.737806	-0.258655
H	3.248479	2.121805	-0.745134
H	3.581826	1.453534	0.577535
O	-4.803100	0.559445	-0.634616
H	-4.448937	-0.015471	0.063820
H	0.425727	-0.653575	-0.211554
H	-4.522502	0.104903	-1.435403

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.394736
B1	O5	1.447778
B1	F2	1.411836
B1	F4	1.433383
O5	H47	0.990831
H6	O14	0.978082
H7	O16	0.984181
O8	H12	0.979695
O8	H9	0.961527
O10	H13	0.960611
O10	H11	0.972881
O14	H15	0.962577
O16	H17	0.962516
O18	H20	0.966349
O18	H19	0.965622
O21	H22	0.983487
O21	H23	0.966872
O24	H26	0.978463
O24	H25	0.962281
O27	H28	0.988044
O27	H29	0.986655
O30	H31	0.987962
O30	H32	0.988301
O33	H34	0.970376
O33	H35	0.985891
O36	H37	0.980864
O36	H38	0.975754
O39	H41	0.970412
O39	H40	0.973394
O42	H44	0.971237
O42	H43	0.963280
O45	H46	0.971480
O45	H48	0.962602

Total SCF energy

	Value	Units
Total Energy	-1467.79553101	Eh
Nuclear Repulsion	2121.46370879	Eh
Electronic Energy	-3589.25923979	Eh
One Electron Energy	-6282.76792041	Eh
Two Electron Energy	2693.50868062	Eh
Potential Energy	-2926.60898750	Eh
Kinetic Energy	1458.81345650	Eh
Virial Ratio	2.00615711

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.13684	4.63123	-0.50561
y	-9.47097	10.02422	0.55325
z	18.32161	-17.99916	0.32245
μ [Debye]			2.07386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79553101	Eh
Dispersion correction	-0.02484372	Eh
Final Single Point Energy	-1467.643121	Eh
Nuclear Repulsion	2121.46370879	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/gas CONF55_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496635
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H29BF3O15
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges